GENERAL INFO

Title: ch3nh3-oTs-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35191
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H13NO3S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -991.421384651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9278 2.9907 -6.9990 9.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9334 -85.6772 -107.6899 -2.5423 -6.1096 3.2059

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Energies

Energy Value Units
SCF Done: -991.421384651 Eh
Zero-point correction 0.206201 Eh
Thermal correction to Energy 0.221437 Eh
Thermal correction to Enthalpy 0.222382 Eh
Thermal correction to Gibbs Free Energy 0.160889 Eh
Sum of electronic and zero-point Energies -991.215183 Eh
Sum of electronic and thermal Energies -991.199947 Eh
Sum of electronic and thermal Enthalpies -991.199003 Eh
Sum of electronic and thermal Free Energies -991.260495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9278 2.9907 -6.9990 9.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9334 -85.6772 -107.6899 -2.5423 -6.1096 3.2059

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